2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

C24H14N4O4 — CID 145151404

IUPAC2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccncc4)ccn3)n2)c1
InChIInChI=1S/C24H14N4O4/c29-23(30)17-6-10-27-20(12-17)22-14-18(24(31)32)13-21(28-22)19-11-16(5-9-26-19)2-1-15-3-7-25-8-4-15/h3-14H,(H,29,30)(H,31,32)
InChIKeyPNUAHJRQWFSOGF-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145151404) has the molecular formula C24H14N4O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID145151404
Molecular FormulaC24H14N4O4
Molecular Weight422.40 g/mol
Exact Mass422.10
IUPAC Name2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccncc4)ccn3)n2)c1
InChIInChI=1S/C24H14N4O4/c29-23(30)17-6-10-27-20(12-17)22-14-18(24(31)32)13-21(28-22)19-11-16(5-9-26-19)2-1-15-3-7-25-8-4-15/h3-14H,(H,29,30)(H,31,32)
InChIKeyPNUAHJRQWFSOGF-UHFFFAOYSA-N
XLogP3.40
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid (CID 145151404) is 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C#Cc4ccncc4)ccn3)n2)c1.
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is PNUAHJRQWFSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N4O4/c29-23(30)17-6-10-27-20(12-17)22-14-18(24(31)32)13-21(28-22)19-11-16(5-9-26-19)2-1-15-3-7-25-8-4-15/h3-14H,(H,29,30)(H,31,32).
What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid?
2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)-6-[4-(2-pyridin-4-ylethynyl)-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145151404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).